9862248
  -OEChem-10101305032D

 48 49  0     0  0  0  0  0  0999 V2000
    7.1962    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 48  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9862248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAICCAAgIAAIiABGCIgNJiKGMR6CeCCkwBELuAeAwPAOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(4-hydroxy-3-isopropyl-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-dimethyl-4-[(4-oxidanyl-3-propan-2-yl-phenyl)methyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-hydroxy-3-isopropyl-benzyl)-3,5-dimethyl-phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QNAZTOHXCZPOSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
328.167459

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.40216

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.167459

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
12  19  8
13  17  8
14  17  8
18  20  8
19  20  8
6  11  8
6  12  8
8  10  8
8  14  8
9  10  8
9  13  8

$$$$